4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 695896
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C1(C(=O)N2CCN(Cc3occc3)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H24N2O4/c21-16-12-15(18(24-16)5-1-2-6-18)17(22)20-9-7-19(8-10-20)13-14-4-3-11-23-14/h3-4,11,15H,1-2,5-10,12-13H2
• InChIKey: VTTWLINGTZINCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-{[4-(2-furylmethyl)piperazin-1-yl]carbonyl}-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 18.246775
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14321078
• LogD (pH = 7.4): 1.0390291
• Log P: 1.0789227
• 摩尔折射率: 87.366 cm^3
• 极化性: 34.32648 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.21
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3